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Chemical ID: 6008202
Chemical ID:
6008202
Name [?]:
2-[8-(3,3-dimethylbutanoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]dec-3-yl]-N-(3,4-dimethylphenyl)-acetamide
SMILES [?]:
Cc1ccc(cc1C)NC(=O)CN2CN(C3(C2=O)CCN(CC3)C(=O)CC(C)(C)C)c4ccccc4
InChi [?]:
InChI=1/C29H38N4O3/c1-21-11-12-23(17-22(21)2)30-25(34)19-32-20-33(24-9-7-6-8-10-24)29(27(32)36)13-15-31(16-14-29)26(35)18-28(3,4)5/h6-12,17H,13-16,18-20H2,1-5H3,(H,30,34)
InChi Info:
AuxInfo=1/1/N:1,8,28,29,30,34,33,35,32,36,3,4,19,23,20,22,6,26,12,14,2,7,5,31,10,24,17,27,16,9,21,13,15,11,25,18/E:(3,4,5)(7,8)(9,10)(13,14)(15,16)/rA:36cCCCCCCCCNCOCNCNCCOCCNCCCOCCCCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;s9;d10;s10;s12;s13;s14;s15;s13s16;d17;s16;s19;s20;s21;s16s22;s21;d24;s24;s26;s27;s27;s27;s15;s31;d32;s33;d34;d31s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H38N4O3 |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.4976 |
Area: | 728.798 |
Solvation: | -4.72234 |
Coulombic: | -61.4383 |
Bond Count [?]
All: | 39 |
Single: | 30 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 490.637 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 4.96 |
LogP (Chemaxon): | 4.74 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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